cp2k-2025.1在Debian-wsl2中的安装(附所需所有第三方库)

hydrogen2333

老师您好，请问一下在编译cp2k的时候遇到下面这个关于DFTF4的报错如何解决呢？我使用的代理能正常连接到Github，编译库的时候没问题但是编译cp2k的时候报了下面这个错误，此时Github上的版本3.7.0,我换成您附件里的3.6.0的版本也还是报下面这个错误

1. rgument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4 -D__DBCSR   -fallow-argument-mismatch -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""2025年 08月 06日 星期三 20:03:32 CST"" -D__COMPILE_HOST=""storm-x16"" -D__COMPILE_REVISION=""git:3158929"" -D__DATA_DIR=""/home/storm/cp2k/cp2k-2025.2/data"" -D__SHORT_FILE__=""xtb_ks_matrix.F"" -I'/home/storm/cp2k/cp2k-2025.2/src/' -I'/home/storm/cp2k/cp2k-2025.2/obj/local/psmp/exts/dbcsr' xtb_ks_matrix.F90
   
2. f951: 警告: 不存在的 include 目录 ‘-I’ [-Wmissing-include-dirs]
   
3. f951: 警告: 不存在的 include 目录 ‘-I/home/storm/cp2k/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/include’ [-Wmissing-include-dirs]
   
4. /home/storm/cp2k/cp2k-2025.2/src/qs_dispersion_d4.F:47:8:
   
5. 
   
6.    47 |    USE dftd4,                           ONLY: d4_model, &
   
7.       |        1
   
8. 致命错误: Cannot open module file ‘dftd4.mod’ for reading at (1): 没有那个文件或目录
   
9. 编译中断。
   
10. make[3]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:517：qs_dispersion_d4.o] 错误 1
    
11. make[3]: *** 正在等待未完成的任务....
    
12. make[2]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:148：all] 错误 2
    
13. make[1]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:130：ssmp] 错误 2
    
14. make[1]: *** 正在等待未完成的任务....
    
15. make[2]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:148：all] 错误 2
    
16. make[1]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:130：psmp] 错误 2
    
17. make: *** [Makefile:125：all] 错误 2
    

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Stardust0831

hydrogen2333 发表于 2025-8-6 20:06
老师您好，请问一下在编译cp2k的时候遇到下面这个关于DFTF4的报错如何解决呢？我使用的代理能正常连接到Git ...

确认代理正常生效。
基本上得上透明代理的。

missfox

首先非常感谢博主的帖文，也很感谢博主之前出手相助
但我在编译过程中遇到了这样的问题：

1. ==================== Installing tblite ====================
   
2. tblite-0.4.0.tar.gz is found
   
3. Installing from scratch into /home/foxwyt/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0
   
4. -- The Fortran compiler identification is GNU 14.2.0
   
5. -- The C compiler identification is GNU 14.2.0
   
6. -- Detecting Fortran compiler ABI info
   
7. -- Detecting Fortran compiler ABI info - done
   
8. -- Check for working Fortran compiler: /usr/bin/gfortran - skipped
   
9. -- Detecting C compiler ABI info
   
10. -- Detecting C compiler ABI info - done
    
11. -- Check for working C compiler: /usr/bin/gcc - skipped
    
12. -- Detecting C compile features
    
13. -- Detecting C compile features - done
    
14. -- Setting build type to 'RelWithDebInfo' as none was specified.
    
15. -- Found OpenMP_C: -fopenmp (found version "4.5")
    
16. -- Found OpenMP_Fortran: -fopenmp (found version "4.5")
    
17. -- Found OpenMP: TRUE (found version "4.5")
    
18. -- Looking for Fortran sgemm
    
19. -- Looking for Fortran sgemm - not found
    
20. -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
    
21. -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
    
22. -- Found Threads: TRUE
    
23. -- Looking for Fortran sgemm
    
24. -- Looking for Fortran sgemm - found
    
25. -- Found BLAS: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so
    
26. -- Looking for Fortran cheev
    
27. -- Looking for Fortran cheev - found
    
28. -- Found LAPACK: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so;-lm;-ldl
    
29. -- mctc-lib: Find installed package
    
30. -- Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
    
31. [1/9] Creating directories for 'mctc-lib-populate'
    
32. [1/9] Performing download step (git clone) for 'mctc-lib-populate'
    
33. Cloning into 'mctc-lib-src'...
    
34. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 19 ms: Could not connect to server
    
35. Cloning into 'mctc-lib-src'...
    
36. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 14 ms: Could not connect to server
    
37. Cloning into 'mctc-lib-src'...
    
38. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 10 ms: Could not connect to server
    
39. Had to git clone more than once: 3 times.
    
40. CMake Error at mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake:50 (message):
    
41.   Failed to clone repository: 'https://github.com/grimme-lab/mctc-lib'
    
42. 
    
43. 
    
44. FAILED: [code=1] mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
    
45. cd /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -DCMAKE_MESSAGE_LOG_LEVEL=VERBOSE -P /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -E touch /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
    
46. ninja: build stopped: subcommand failed.
    
47. 
    
48. CMake Error at /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1918 (message):
    
49.   Build step for mctc-lib failed: 1
    
50. Call Stack (most recent call first):
    
51.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1609 (__FetchContent_populateSubbuild)
    
52.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145:EVAL:2 (__FetchContent_doPopulation)
    
53.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145 (cmake_language)
    
54.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2384 (__FetchContent_Populate)
    
55.   config/cmake/tblite-utils.cmake:94 (FetchContent_MakeAvailable)
    
56.   config/cmake/Findmctc-lib.cmake:33 (tblite_find_package)
    
57.   CMakeLists.txt:47 (find_package)
    
58. 
    
59. 
    
60. -- Configuring incomplete, errors occurred!
    
61. Change Dir: '/home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build'
    
62. 
    
63. Run Build Command(s): /home/foxwyt/cp2k-2025.2/tools/toolchain/install/ninja-v1.13.1/bin/ninja -v -j 8
    
64. ninja: error: loading 'build.ninja': No such file or directory
    
65. 
    
66. CMake Error: Not a file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/cmake_install.cmake
    
67. CMake Error: Error processing file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/cmake_install.cmake
    
68. /home/foxwyt/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: line 680: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/install_successful: No such file or directory

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并且阅读博主的帖文，并没有在build和install里面找到DFT-D4相关的文件夹
请问这一问题如何解决呢

Stardust0831

missfox 发表于 2025-8-15 21:35
首先非常感谢博主的帖文，也很感谢博主之前出手相助
但我在编译过程中遇到了这样的问题：
并且阅读博主的 ...

tblite和DFT-D4没关系，如果需要2025.2支持的GFN2-xTB的话再装tblite就行。tblite不必须。
报错直接原因就是你网络问题，连不上github。等我有空了给你发个下载好了的。

missfox

Stardust0831 发表于 2025-8-15 21:49
tblite和DFT-D4没关系，如果需要2025.2支持的GFN2-xTB的话再装tblite就行。tblite不必须。
报错直接原因 ...

非常感谢！

missfox

博主您好，我这里在参考本帖子替换DFT-D4安装包后重新尝试编译DFT-D4时仍然报错，
报错代码如下：

1. ==================== Installing DFTD4 ====================
   
2. wget  --quiet https://www.cp2k.org/static/downloads/dftd4-3.7.0.tar.gz -O dftd4-3.7.0.tar.gz
   
3. dftd4-3.7.0.tar.gz: OK
   
4. Checksum of dftd4-3.7.0.tar.gz Ok
   
5. Installing from scratch into /home/foxwyt/cp2k-2025.2/tools/toolchain/install/dftd4-3.7.0
   
6. -- The Fortran compiler identification is GNU 14.2.0
   
7. -- Detecting Fortran compiler ABI info
   
8. -- Detecting Fortran compiler ABI info - done
   
9. -- Check for working Fortran compiler: /usr/bin/gfortran - skipped
   
10. -- Setting build type to 'RelWithDebInfo' as none was specified.
    
11. -- Found OpenMP_Fortran: -fopenmp (found version "4.5")
    
12. -- Found OpenMP: TRUE (found version "4.5")
    
13. -- Looking for Fortran sgemm
    
14. -- Looking for Fortran sgemm - not found
    
15. -- Looking for Fortran sgemm
    
16. -- Looking for Fortran sgemm - found
    
17. -- Found BLAS: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so
    
18. -- mctc-lib: Find installed package
    
19. -- Could NOT find mctc-lib (missing: mctc-lib_DIR)
    
20. -- Retrieving mctc-lib revision v0.3.2 from https://github.com/grimme-lab/mctc-lib
    
21. [1/9] Creating directories for 'mctc-lib-populate'
    
22. [1/9] Performing download step (git clone) for 'mctc-lib-populate'
    
23. Cloning into 'mctc-lib-src'...
    
24. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 17 ms: Could not connect to server
    
25. Cloning into 'mctc-lib-src'...
    
26. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 17 ms: Could not connect to server
    
27. Cloning into 'mctc-lib-src'...
    
28. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 40 ms: Could not connect to server
    
29. Had to git clone more than once: 3 times.
    
30. CMake Error at mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake:50 (message):
    
31.   Failed to clone repository: 'https://github.com/grimme-lab/mctc-lib'
    
32. 
    
33. 
    
34. FAILED: [code=1] mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
    
35. cd /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -DCMAKE_MESSAGE_LOG_LEVEL=VERBOSE -P /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -E touch /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
    
36. ninja: build stopped: subcommand failed.
    
37. 
    
38. CMake Error at /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1918 (message):
    
39.   Build step for mctc-lib failed: 1
    
40. Call Stack (most recent call first):
    
41.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1609 (__FetchContent_populateSubbuild)
    
42.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145:EVAL:2 (__FetchContent_doPopulation)
    
43.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145 (cmake_language)
    
44.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2384 (__FetchContent_Populate)
    
45.   config/cmake/dftd4-utils.cmake:94 (FetchContent_MakeAvailable)
    
46.   config/cmake/Findmctc-lib.cmake:33 (dftd4_find_package)
    
47.   CMakeLists.txt:48 (find_package)
    
48. 
    
49. 
    
50. -- Configuring incomplete, errors occurred!
    
51. Change Dir: '/home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build'
    
52. 
    
53. Run Build Command(s): /home/foxwyt/cp2k-2025.2/tools/toolchain/install/ninja-v1.13.1/bin/ninja -v -j 8
    
54. ninja: error: loading 'build.ninja': No such file or directory
    
55. 
    
56. CMake Error: Not a file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/cmake_install.cmake
    
57. CMake Error: Error processing file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/cmake_install.cmake
    
58. /home/foxwyt/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: line 680: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/dftd4-3.7.0/install_successful: No such file or directory

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请问这种情况我需要下载最新的3.7.0版本的包来替换原来的包吗，还是有办法把编译设置改成安装3.6.0的包

missfox

首先非常感谢题主的帖子，但是我在最终执行第9步的时候报错代码如下：

1. prterun was unable to find the specified executable file, and therefore did
   
2. not launch the job.  This error was first reported for process rank
   
3. 0; it may have occurred for other processes as well.
   
4. 
   
5. NOTE: A common cause for this error is misspelling a prterun command
   
6.    line parameter option (remember that prterun interprets the first
   
7.    unrecognized command line token as the executable).
   
8. 
   
9.    Node:       Wu-Yutong
   
10.    Executable: cp2k.popt

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请问这一问题该如何解决

Stardust0831

missfox 发表于 2025-8-16 12:08
首先非常感谢题主的帖子，但是我在最终执行第9步的时候报错代码如下：

请问这一问题该如何解决

检查cp2k.popt是否成功编译，是否在环境变量中。
请注意2025.1和2025.2的文件名的差异。
也就是加环境变量那步需要改成：

1. echo "source ~/cp2k-2025.2/tools/toolchain/install/setup" >> ~/.bashrc
   
2. echo 'export PATH=~/cp2k-2025.2/exe/local:$PATH' >> ~/.bashrc
   
3. echo 'export CP2K_DATA_DIR=~/cp2k-2025.2/data'   >> ~/.bashrc
   
4. source ~/.bashrc

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然后输入

1. which cp2k.popt

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确认环境变量已经正常生效

missfox

Stardust0831 发表于 2025-8-16 13:34
检查cp2k.popt是否成功编译，是否在环境变量中。
请注意2025.1和2025.2的文件名的差异。
也就是加环境 ...

非常感谢！

LiangTian

哪位大佬帮我看看这是为啥啊？为什么会找不到？该怎么解决这一问题？谢谢

Stardust0831

LiangTian 发表于 2025-11-10 20:44
哪位大佬帮我看看这是为啥啊？为什么会找不到？该怎么解决这一问题？谢谢

没装g++，装一下就行，或者让toolchain来装gcc

LiangTian

Stardust0831 发表于 2025-11-11 00:31
没装g++，装一下就行，或者让toolchain来装gcc

好的，谢谢！

AndrewX

1. (base) xzx97@DESKTOP-26KH899:~/download/cp2k-2025.1$ make -j 16 ARCH=local VERSION="ssmp psmp"
   
2. Discovering programs ...
   
3. make -C /home/xzx97/download/cp2k-2025.1/exts/dbcsr -f /home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile \
   
4.    ARCHFILE=/home/xzx97/download/cp2k-2025.1/arch/local.ssmp \
   
5.    LIBDIR=/home/xzx97/download/cp2k-2025.1/lib/local/ssmp/exts/dbcsr \
   
6.    OBJDIR=/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr \
   
7.    USE_ACCEL="" \
   
8.    ACC="" \
   
9.    ACCFLAGS=""
   
10. Removing stale archives for ssmp ...
    
11. Removing stale archives ...
    
12. Resolving dependencies for ssmp ...
    
13. Resolving dependencies ...
    
14. make -C /home/xzx97/download/cp2k-2025.1/exts/dbcsr -f /home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile \
    
15.    ARCHFILE=/home/xzx97/download/cp2k-2025.1/arch/local.psmp \
    
16.    LIBDIR=/home/xzx97/download/cp2k-2025.1/lib/local/psmp/exts/dbcsr \
    
17.    OBJDIR=/home/xzx97/download/cp2k-2025.1/obj/local/psmp/exts/dbcsr \
    
18.    USE_ACCEL="" \
    
19.    ACC="" \
    
20.    ACCFLAGS=""
    
21. Removing stale archives for psmp ...
    
22. Resolving dependencies for psmp ...
    
23. Removing stale archives ...
    
24. Resolving dependencies ...
    
25. /usr/bin/env python3 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/core/dbcsr_timings_base_type.F dbcsr_timings_base_type.F90
    
26. /usr/bin/env python3 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90
    
27. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_event.c
    
28. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl.c
    
29. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_stream.c
    
30. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_mem.c
    
31. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.c
    
32. icx: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
    
33. icxicx: : error: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
    
34. 
    
35. icxicx: : error: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
    
36. use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
    
37. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   -fallow-argument-mismatch -D__SHORT_FILE__=""dbcsr_timings_base_type.F"" -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/core/' -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src' dbcsr_timings_base_type.F90
    
38. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI   -fallow-argument-mismatch -D__SHORT_FILE__=""dbcsr_array_sort.F"" -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src' dbcsr_array_sort.F90
    
39. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_stream.o] Error 1
    
40. make[4]: *** Waiting for unfinished jobs....
    
41. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl.o] Error 1
    
42. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_mem.o] Error 1
    
43. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_event.o] Error 1
    
44. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: opencl_libsmm.o] Error 1
    
45. ifx: command line warning #10006: ignoring unknown option '-fbacktrace'
    
46. ifx: command line warning #10006: ignoring unknown option '-fbacktrace'
    
47. ifx: command line warning #10006: ignoring unknown option '-ffree-form'
    
48. ifx: command line warning #10006: ignoring unknown option '-ffree-form'
    
49. ifx: command line warning #10006: ignoring unknown option '-fimplicit-none'
    
50. ifx: command line warning #10006: ignoring unknown option '-std=f2008'
    
51. ifx: command line warning #10006: ignoring unknown option '-fimplicit-none'
    
52. ifx: command line warning #10006: ignoring unknown option '-std=f2008'
    
53. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
54. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
55. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
56. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
57. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
58. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
59. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
60. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
61. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
62. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
63. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
64. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
65. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
66. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
67. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
68. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
69. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
70. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
71. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
72. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
73. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
74. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
75. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
76. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
77. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
78. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
79. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
80. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
81. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
82. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
83. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
84. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
85. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
86. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
87. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
88. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
89. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
90. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
    
91. ifx: command line warning #10006: ignoring unknown option '-fallow-argument-mismatch'
    
92. ifx: command line warning #10006: ignoring unknown option '-fallow-argument-mismatch'
    
93. make[3]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile:187: libdbcsr] Error 2
    
94. make[2]: *** [/home/xzx97/download/cp2k-2025.1/exts/Makefile.inc:38: dbcsr] Error 2
    
95. make[2]: *** Waiting for unfinished jobs....
    
96. make[1]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:128: psmp] Error 2
    
97. make[1]: *** Waiting for unfinished jobs....
    
98. Updating archive /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2kgridcpu.a
    
99. ar: creating /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2kgridcpu.a
    
100. echo git:9635df4 > "/home/xzx97/download/cp2k-2025.1/obj/git-ref.tmp"
     
101. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/qs_grid_atom.F qs_grid_atom.F90
     
102. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/libint_wrapper.F libint_wrapper.F90
     
103. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/header.F header.F90
     
104. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/kpsym.F kpsym.F90
     
105. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/fermi_utils.F fermi_utils.F90
     
106. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/libgrpp_integrals.F libgrpp_integrals.F90
     
107. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""qs_grid_atom.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' qs_grid_atom.F90
     
108. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""libint_wrapper.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' libint_wrapper.F90
     
109. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/csvr_system_utils.F csvr_system_utils.F90
     
110. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/optimize_basis_types.F optimize_basis_types.F90
     
111. Updating archive /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2khfxbase.a
     
112. ar: creating /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2khfxbase.a
     
113. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/nequip_unittest.F nequip_unittest.F90
     
114. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""kpsym.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' kpsym.F90
     
115. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/common/memory_utilities_unittest.F memory_utilities_unittest.F90
     
116. f951: Fatal Error: Reading module ‘input_constants.mod’ at line 1 column 2: Unexpected EOF
     
117. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=compilation terminated.
     
118. target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""header.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' header.F90
     
119. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""fermi_utils.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' fermi_utils.F90
     
120. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
121. compilation terminated.
     
122. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""libgrpp_integrals.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' libgrpp_integrals.F90
     
123. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
124. compilation terminated.
     
125. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/dbt/dbt_index.F dbt_index.F90
     
126. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: qs_grid_atom.o] Error 1
     
127. make[3]: *** Waiting for unfinished jobs....
     
128. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
129. compilation terminated.
     
130. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""csvr_system_utils.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' csvr_system_utils.F90
     
131. f951: Fatal Error: Reading module ‘kahan_sum.mod’ at line 1 column 2: Unexpected EOF
     
132. compilation terminated.
     
133. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""optimize_basis_types.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' optimize_basis_types.F90
     
134. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: fermi_utils.o] Error 1
     
135. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: libgrpp_integrals.o] Error 1
     
136. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""nequip_unittest.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' nequip_unittest.F90
     
137. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: kpsym.o] Error 1
     
138. f951: Fatal Error: Reading module ‘cp2k_info.mod’ at line 1 column 2: Unexpected EOF
     
139. compilation terminated.
     
140. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
141. compilation terminated.
     
142. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""common/memory_utilities_unittest.F"" -I'/home/xzx97/download/cp2k-2025.1/src/common/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' memory_utilities_unittest.F90
     
143. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: libint_wrapper.o] Error 1
     
144. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
145. compilation terminated.
     
146. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: header.o] Error 1
     
147. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM    -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""dbt/dbt_index.F"" -I'/home/xzx97/download/cp2k-2025.1/src/dbt/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' dbt_index.F90
     
148. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
     
149. compilation terminated.
     
150. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: csvr_system_utils.o] Error 1
     
151. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: optimize_basis_types.o] Error 1
     
152. f951: Fatal Error: Reading module ‘cp_files.mod’ at line 1 column 2: Unexpected EOF
     
153. compilation terminated.
     
154. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: memory_utilities_unittest.o] Error 1
     
155. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: nequip_unittest.o] Error 1
     
156. f951: Fatal Error: Reading module ‘dbt_allocate_wrap.mod’ at line 1 column 2: Unexpected EOF
     
157. compilation terminated.
     
158. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: dbt_index.o] Error 1
     
159. make[2]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:146: all] Error 2
     
160. make[1]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:128: ssmp] Error 2
     
161. make: *** [Makefile:123: all] Error 2

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请问这种报错是什么原因，该怎么处理，小白求问

Stardust0831

AndrewX 发表于 2025-11-19 16:59
请问这种报错是什么原因，该怎么处理，小白求问

如果是按我帖子里这种GUN的编译，intel的oneapi不应该出现在cp2k的编译过程中，这是你报错的一部分：

1. /opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3

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解决方法是临时注释掉oneapi相关的环境变量，或者干脆用module来管理整个系统的环境变量。然后从头开始编译。

AndrewX

Stardust0831 发表于 2025-11-19 21:46
如果是按我帖子里这种GUN的编译，intel的oneapi不应该出现在cp2k的编译过程中，这是你报错的一部分：
解 ...

oneapi是在装vasp时安装的，请问注释掉oneapi后vasp是不是用不了了，之后vasp跟cp2k想用其中一个就得把另一个注释掉？